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1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride (1:1),(1S,4S)-(CAS No. 79559-97-0)

1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride (1:1),(1S,4S)- C17H17Cl2N.HCl (cas 79559-97-0) Molecular Structure

79559-97-0 Structure

Identification and Related Records

【Name】
1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride (1:1),(1S,4S)-
【CAS Registry number】
79559-97-0
【Synonyms】
1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, (1S,4S)-(9CI)
(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenaminehydrochloride
(1S,4S)-N-Methyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenaminehydrochloride
Altruline
Aremis
Atruline
Cp 51974-1
Dominum
Gladem
Lesefer
Lustral
Selectra
Sosser
Stimuloton
Zolof
Zoloft
【Molecular Formula】
C17H17Cl2N.HCl (Products with the same molecular formula)
【Molecular Weight】
306.22958
【Inchi】
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
【InChIKey】
VGKDLMBJGBXTGI-SJCJKPOMSA-N
【Canonical SMILES】
CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
【Isomers smiles】
CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
【MOL File】
79559-97-0.mol

Chemical and Physical Properties

【Appearance】
White to off-white crystal
【Melting Point】
246-249℃
【Boiling Point】
416.3 °C at 760 mmHg
【Flash Point】
205.6 °C
【Water】
DMSO: ~26 mg/mL
【Solubilities】
DMSO: ~26 mg/mL
【Color/Form】
white
【Stability】
Store in Freezer
【Storage temp】
Desiccate at RT
【Computed Properties】
Molecular Weight:306.22958 [g/mol]
Molecular Formula:C17H17Cl2N
XLogP3-AA:4.8
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:2
Exact Mass:305.073805
MonoIsotopic Mass:305.073805
Topological Polar Surface Area:12
Heavy Atom Count:20
Formal Charge:0
Complexity:322
Isotope Atom Count:0
Defined Atom Stereocenter Count:2
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:2.8
Conformer Sampling RMSD:0.6
CID Conformer Count:16

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
R36/37/38
【Safety Statements 】
S22;S24/25
【HazardClass】
IRRITANT
【Safety】
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:22-24/25-36-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany:3
HazardClass:IRRITANT
【Formulations/Preparations】
Active ingredient in the drug Zoloft produced by Pfizer (oral concentrate and oral tablets) /Sertraline hydrochloride/
【Specification】

The Sertraline hydrochloride with the cas number 79559-97-0, is also called (1)(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthylamine hydrochloride; (2) Adjuvin ; (3) Atruline ; (4) Gladem ; (5) Serad ; (6) Sertraline HCl ; (7) Sertraline hydrochloride ; (8) Tatig ; (9) Tresleen ; (10) Zoloft ; (11)1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, (1S-cis)- . It belongs to the following product categories:(1)Pharmaceutical Intermediates; (2)Active PharmaceuticalIngredients; (3)APIs; (4)Inhibitors; (5)Intermediates & Fine Chemicals; (6)Pharmaceuticals; (7)Serotonin receptor?

Properties of Sertraline hydrochloride are: (1)ACD/LogP: 4.81 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.77 ; (4)ACD/LogD (pH 7.4): 2.77 ; (5)ACD/BCF (pH 5.5): 2.41 ; (6)ACD/BCF (pH 7.4): 24.52 ; (7)ACD/KOC (pH 5.5): 8.89 ; (8)ACD/KOC (pH 7.4): 90.64 ; (9)#H bond acceptors: 1 ; (10)#H bond donors: 1 ; (11)#Freely Rotating Bonds: 2 ; (12)Polar Surface Area: 3.24?2 ; (13)Flash Point: 205.6 °C ; (14)Enthalpy of Vaporization: 66.96 kJ/mol; (15)Boiling Point: 416.3 °C at 760 mmHg ; (16)Vapour Pressure: 3.85E-07 mmHg at 25°C

The Sertraline hydrochloride appears to be white or white-like crystalline powder. The Sertraline hydrochloride is mainly used for treatment with depression and obsessive-compulsive disorder. Usage and dosage: The usual dose is 50mg, once a day. Dose can be increased according to patient's condition within weeks, the maximum amount can reach 200mg/day. Please pay attention to using this medicine, because it can cause the following adverse effects: slight xerocheilia, nausea, indigestion, liquid stools and diarrhea. A few patients may show tremor, sweating, defering male ejaculation. Serum transaminase occasionally asymptomatically increase.

You can still convert the following datas into molecular structure :
1. SMILES: Cl.Clc1ccc(cc1Cl)[C@H]3c2c(cccc2)[C@@H](NC)CC3
2. InChI: InChI=1/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1

The Sertraline hydrochloride toxic data can be showed in the following sheet.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo oral 2857ug/kg (2.857mg/kg) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"

GASTROINTESTINAL: NAUSEA OR VOMITING

SKIN AND APPENDAGES (SKIN): SWEATING: OTHER
Shinkei Seishin Yakuri. Neuropsychopharmacology. Vol. 19, Pg. 395, 1997.
mouse LDLo intraperitoneal 56mg/kg (56mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: FOOD INTAKE (ANIMAL)
Drug and Chemical Toxicology. Vol. 21, Pg. 163, 1998.
mouse LDLo oral 336mg/kg (336mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

BEHAVIORAL: FOOD INTAKE (ANIMAL)
Drug and Chemical Toxicology. Vol. 21, Pg. 163, 1998.
rat LDLo intraperitoneal 56mg/kg (56mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: FOOD INTAKE (ANIMAL)
Drug and Chemical Toxicology. Vol. 21, Pg. 163, 1998.
rat LDLo oral 840mg/kg (840mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: FOOD INTAKE (ANIMAL)

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
Drug and Chemical Toxicology. Vol. 21, Pg. 163, 1998.
women TDLo oral 7mg/kg/2W-I (7mg/kg) BEHAVIORAL: HEADACHE

MUSCULOSKELETAL: CHANGES IN TEETH AND SUPPORTING STRUCTURES

SKIN AND APPENDAGES (SKIN): SWEATING: OTHER
Journal of Clinical Psychiatry. Vol. 54, Pg. 432, 1993.
women TDLo oral 7mg/kg/7D-I (7mg/kg) BEHAVIORAL: EXCITEMENT Journal of Clinical Psychiatry. Vol. 54, Pg. 321, 1993.

【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Usage】

A selective serotonin reuptake inhibitor. Used as an antidepressant

Biomedical Effects and Toxicity

【Biological Activity】
Potent, orally active selective serotonin re-uptake inhibitor (SSRI) used clinically to treat depression.
【Pharmacological Action】
- Mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions. Several MONOAMINE OXIDASE INHIBITORS are useful as antidepressants apparently as a long-term consequence of their modulation of catecholamine levels. The tricyclic compounds useful as antidepressive agents (ANTIDEPRESSIVE AGENTS, TRICYCLIC) also appear to act through brain catecholamine systems. A third group (ANTIDEPRESSIVE AGENTS, SECOND-GENERATION) is a diverse group of drugs including some that act specifically on serotonergic systems.
- Compounds that specifically inhibit the reuptake of serotonin in the brain. This increases the serotonin concentration in the synaptic cleft which then activates serotonin receptors to a greater extent. These agents have been used in treatment of depression, panic disorder, obsessive-compulsive behavior, and alcoholism, as analgesics, and to treat obesity and bulimia. Many of the ADRENERGIC UPTAKE INHIBITORS also inhibit serotonin uptake; they are not included here.
【Therapeutic Uses】
Antidepressants, especially serotonin-reuptake inhibitors, also are employed in the management of post-traumatic stress disorder, marked by anxiety, startle, painful recollection of the traumatic events, & disturbed sleep. ... The serotonin-reuptake inhibitors are agents of choice in obsessive-compulsive disorder, as well as in possibly related syndromes of impulse dyscontrol or obsessive preoccupations, including compulsive habits, bulimia (but usually not anorexia) nervosa, & body dysmorphic disorder. While their benefits may be limited, serotonin-reuptake inhibitors offer an important advance in the medical treatment of these often chronic & sometimes incapacitating disorders for which no other medical treatment, by itself, has been consistently effective, the effectiveness of pharmacological treatment of these commonly treatment-resistant disorders is greatly enhanced by use of behavioral treatments. In addition to the wide use of modern antidepressants to treat depression commonly associated with general medical illnesses, several psychosomatic disorders may respond at least partly to treatment with antidepressants of the tricyclic, MAO inhibitor, or serotonin-reuptake inhibitor types. These include chronic pain disorders, including adiabetic & other peripheral neuropathic syndromes (for which tertiaryamine tricyclics are probably superior to fluoxetine); fibromyalgia; peptic ulcer & irritable bowel syndrome; chronic fatigue; cataplexy; tics; migraine; & sleep apnea. /Antidepressants; Serotonin-reuptake inhibitors/
Sertraline is indicated for the treatment of major depressive disorder. Treatment of acute depressive episodes typically requires 6 to 12 months of antidepressant therapy. Patients with recurrent or chronic depression may require long-term treatment. Sertraline showed effective maintenance of antidepressant response for up to 52 weeks of treatment in a placebo-controlled trial. /Included in US product labeling/
Sertraline is indicated for the treatment of obsession and compulsions in adults and children 6 years of age and older with obsessive-compulsive disorder. /Included in US product labeling/
Sertraline is indicated for the treatment of panic disorder with or without agoraphobia. /Included in US product labeling/
【Biomedical Effects and Toxicity】
GI absorption: >or= 44%; time to reach peak plasma concn: 6-8 hr; oral clearance (single dose): 96 L/hr; protein binding: 99%; urinary excretion (radioactivity): 44% of oral dose; fecal excretion (radioactivity): 44% of oral dose. /from table/
Sertraline is absorbed readily through the GI tract. Its absolute bioavailability has not been determined in humans. It displays first-order kinetics. Max plasma concns following doses of 50 & 200 mg are 22-29 ug/L (ng/ml). These concns are reached in 4.5-8.4 hr. Serum levels at steady state are 10-120 ng/mL of sertraline & its desmethyl metabolites. Plasma protein binding is extensive (approx 98%) to both albumin & alpha1-acid glycoprotein. At concns up to 300 & 200 ug/mL, respectively, sertraline & N-desmethyl-sertraline do not appear to alter the plasma protein binding of two other highly protein-bound drugs, warfarin & propranolol. Distribution following oral admin of sertraline is biphasic with a prolonged absorption phase. The elimination phase begins 12-16 hr following the dose. The volume of distribution has not been determined in humans but is more than 20 L/kg in rats & dogs. Both sertraline & its metabolites exhibit extensive distribution into tissues outside the blood. ... The elimination half-life (beta) of sertraline in humans is 24-25 hr. The clinically active desmethyl metabolite is eliminated more slowly than the parent drug with a half-life of approx 66 hr. Unchanged sertraline is not detected in the urine.
Slow but consistent. Bioavailablity and absorption rate are increased if sertraline is taken with food.
Both sertraline and its metabolites are extensively distributed into tissues. In animal studies, the volume of distribution (volD) exceeded 20 L/kg.

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